N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C17H14BrN3OS2 — CID 52535728

IUPACN-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3OS2/c18-13-6-8-14(9-7-13)23-11-15-20-21-17(24-15)16(22)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
InChIKeyORTAXOXHXDSLIA-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.52
Rot. Bonds6

About N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 52535728) has the molecular formula C17H14BrN3OS2 and a molecular weight of 420.36 g/mol. Its IUPAC name is N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID52535728
Molecular FormulaC17H14BrN3OS2
Molecular Weight420.36 g/mol
Exact Mass418.98
IUPAC NameN-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3OS2/c18-13-6-8-14(9-7-13)23-11-15-20-21-17(24-15)16(22)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
InChIKeyORTAXOXHXDSLIA-UHFFFAOYSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351646
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 51128488
N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35586828
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-benzyl-5-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35427901

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 52535728) is N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(CSc2ccc(Br)cc2)s1.
What is the InChIKey of N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ORTAXOXHXDSLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS2/c18-13-6-8-14(9-7-13)23-11-15-20-21-17(24-15)16(22)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22).
What are the key properties of N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 420.36 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 52535728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).